
                                   TRITON
                                 version 3.0
                             release MAR/19/2003



  1. INTRODUCTION
  2. INTERNET SOURCES
  3. CONTENTS OF DISTRIBUTION PACKAGE
  4. INSTALATION, UNINSTALATION
  5. GETTING HELP

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1. INTRODUCTION

  The program TRITON is graphical tool for modelling protein mutants and
  assessment of their activities. Protein mutants are modelled based
  on the wild type structure by homology modelling using the external
  program MODELLER. Chemical reactions taking place within the mutants active
  site are modelled using the semi-empirical quantum mechanic program MOPAC.
  Semi-quantitative predictions of mutant activities can be achieved by
  evaluating the changes in energies of the system and partial atomic charges
  of the active site residues during the reaction. The program TRITON
  offers graphical tools for the preparation of the input data files,
  for calculation and for the analysis of the generated output data.
  Implementation ensures the overall integrity of consecutive steps
  of the modelling of mutants and calculation of reaction coordinates.
  The program can also be used simply for combinatorial generation
  of multiple mutants by homology modelling.

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2. INTERNET SOURCES

  Information about TRITON and files for downloading are available at web site:
    http://ncbr.chemi.muni.cz/triton/triton.html
  For questions and comments on TRITON send e-mail to:
    triton@chemi.muni.cz

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3. CONTENTS OF DISTRIBUTION PACKAGE

  This distribution package contains TRITON 3.0. It also includes
  MODELLER 6v2, DRIVER 1.2 and MOPAC 7.01.
  These programs are used by TRITON.

  MODELLER is used for modelling of protein mutants.
  MOPAC and DRIVER are used for calculation of the reaction pathways.

  Please, read README files in individual directories (./driver-1.2,
  ./mopac-7.01, ./modeller-6v2) for more information.
  
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4. INSTALATION, UNINSTALATION

  Please, read INSTALL file for (un)instalation instructions.

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5. GETTING HELP
  TRITON manual is included in distribution package (in directory
  ./triton-3.0/doc/manual.pdf or ./triton-3.0/doc/html/manual.html).
  It is also available at
  http://ncbr.chemi.muni.cz/triton/manual/manual.html
  Bugs and others problems can be reported to triton@chemi.muni.cz.

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